ChemSpider 2D Image | 3-(Dimethylamino)-2-methyl-1,1-diphenyl-1-propanol | C18H23NO

3-(Dimethylamino)-2-methyl-1,1-diphenyl-1-propanol

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID99632

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(Dimethylamino)-2-methyl-1,1-diphenyl-1-propanol [ACD/IUPAC Name]
3-(Dimethylamino)-2-methyl-1,1-diphenyl-1-propanol [German] [ACD/IUPAC Name]
3-(Diméthylamino)-2-méthyl-1,1-diphényl-1-propanol [French] [ACD/IUPAC Name]
3-(Dimethylamino)-2-methyl-1,1-diphenylpropan-1-ol
Benzenemethanol, α-[2-(dimethylamino)-1-methylethyl]-α-phenyl- [ACD/Index Name]
1-Propanol, 3-dimethylamino-1,1-diphenyl-2-methyl-
2260-37-9 [RN]
3-Dimethylamino-2-methyl-1,1-diphenyl-1-propanol
4-13-00-02214 [Beilstein]
Benzenemethanol, a-[2-(dimethylamino)-1-methylethyl]-a-phenyl-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-801/41077511 [DBID]
BRN 2129087 [DBID]
NCI60_003798 [DBID]
NSC403225 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 409.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 156.2±25.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.62
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 20.24
    Polar Surface Area: 23 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 257.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  297.7
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4863
   Biowin2 (Non-Linear Model)     :   0.2378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1810  (months      )
   Biowin4 (Primary Survey Model) :   3.0274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0244
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4695
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1800 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6429
      Log Koc:  3.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.824 (BCF = 66.7)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+007  hours   (1.963E+006 days)
    Half-Life from Model Lake : 5.139E+008  hours   (2.141E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000154        2.64         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement